2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene

C15H28S — CID 59908876

IUPAC2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene
SMILESC=S1C(C)=C(C)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C15H28S/c1-10-11(2)16(9)13(15(6,7)8)12(10)14(3,4)5/h12-13H,9H2,1-8H3
InChIKeyHOIZRBABUPKJEN-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.07
Rot. Bonds

About 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene

2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene (PubChem CID 59908876) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene.

Molecular Properties

Compound Name2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene
PubChem CID59908876
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene
SMILESC=S1C(C)=C(C)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C15H28S/c1-10-11(2)16(9)13(15(6,7)8)12(10)14(3,4)5/h12-13H,9H2,1-8H3
InChIKeyHOIZRBABUPKJEN-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene?
The IUPAC name of 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene (CID 59908876) is 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene.
What is the SMILES notation for 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene?
The canonical SMILES for 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene is C=S1C(C)=C(C)C(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene?
The InChIKey is HOIZRBABUPKJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-10-11(2)16(9)13(15(6,7)8)12(10)14(3,4)5/h12-13H,9H2,1-8H3.
What are the key properties of 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene?
2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene has a molecular weight of 240.46 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene is sourced from PubChem (CID 59908876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).